✦ LIBER ✦

Potential energy surface for the ligand substitution reaction of the square-planar platinum(II) complex. Essential role of the repulsive three-body effect

✍ Scribed by Chizuru Muguruma; Nobuaki Koga; Kazuo Kitaura; Keiji Morokuma

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 345 KB
Volume: 224
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00509-5

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✦ Synopsis

The analytical potential energy function for interaction of [PI(NH3)3] 2+, El-, and H20 to describe the ligand substitution reaction has been determined. A large repulsive three-body interaction in the strongly interacting region, which has to be added to the sum of two-body potential functions to reproduce the ab initio potential surface, has been fitted successfully to an analytical function consisting of a few physically meaningful terms.